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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Controlling superconductivity of CeIrIn 5 microstructures by substrate selection

Superconductor/metal interfaces are usually fabricated in heterostructures that join these dissimilar materials. A conceptually different approach has recently exploited the strain sensitivity of heavy-fermion superconductors, selectively transforming regions of the crystal into the metallic state by strain gradients. The strain is generated by differential thermal contraction between the sample and the substrate. Here, we present an improved finite-element model that reliably predicts the superconducting transition temperature in CeIrIn 5 even in complex structures. Different substrates are employed to tailor the strain field into the desired shapes. Using this approach, both highly complex and strained as well as strain-free microstructures are fabricated to validate the model. This enables a high degree of control over the microscopic strain fields and forms the basis for more advanced structuring of superconductors as in Josephson junctions yet also finds natural use cases in any material class in which a modulation of the physical properties on a chip is desirable.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Structural Emergence in Particle Dispersions

Particle dispersions, such as pigment-based inks, comprise weakly bound, milled nanoparticles. The properties of these pigments depend on both their chemical composition and a rather complex structural hierarchy which emerges from these dispersions. The emergence of structure under semidilute conditions is related to the structure of the dilute particles, the particle spacing (mesh size), processing history, and the interaction potential. Kinetic simulations could predict such emergence using these input parameters. In this paper, organic pigments are studied as an example of the importance of emergent structure to predict properties such as brilliance and opacity. Organic pigments are used to impart color to commercial inks, plastics, coatings, and cosmetics. In many cases, dilute pigments are mass fractal structures consisting of aggregated nanoparticles held together by weak van der Waals forces. In water, surfactant is added to create a pigment dispersion (an ink). The final properties of a pigment emerge from a complex interplay between aggregation and dispersion of aggregates as a function of concentration. Samples of the organic pigment yellow 14, PY14, were milled to four primary particle sizes to study the effect on structural emergence. The interaction between surfactant-stabilized PY14 aggregates in an aqueous medium was quantified by the second virial coefficient, A 2 , which reflects long-range interactions. The degree of aggregation is associated with short-range attractive interactions between primary particles. In this series of pigments, the degree of aggregation increases dramatically with reduction in primary particle size. Concurrently, the second-order virial coefficient, A 2 , increases reflecting stronger long-range repulsive interactions with particle size. Structural emergence can be understood through the percolation concentration and the filler mesh size. A 2 is translated into a repulsive interaction potential for use in dissipative particle dynamics simulations to enable predictive modeling. Furthermore, this description of the interactions between dispersed pigment aggregates allows for a more scientific and predictive approach to understand structural emergence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Fundamentals of Hydrogen Solubility in Calcium-Alumino-Silicate Molten Fluxes Containing NaF

The effect of the NaF and CaO/SiO{sub 2} ratio (mass percentage ratio) on hydrogen solubility in a CaO-SiO{sub 2}-Al{sub 2}O{sub 3}-NaF system was studied and correlated to the structural units of the molten flux. Fourier transformed infrared, Raman, and X-ray photoelectron spectroscopy analyses were used to evaluate the structural units with NaF additions and various CaO/SiO{sub 2} ratios. At a CaO/SiO{sub 2} ratio of 0.8, the incorporated-hydroxyl dissolution mechanism is dominant, whereas the free-hydroxyl mechanism is pronounced at higher CaO/SiO{sub 2} ratio. At low NaF contents, the hydrogen solubility as a function of the CaO/SiO{sub 2} ratio showed a parabolic trend with a minimum typical of a change from incorporated- to a free-hydroxyl dissolution mechanism. The addition of network-modifying NaF depolymerizes the structural units of the flux, reducing the available sites for incorporated-hydroxyl groups. The hydrogen solubility behavior in the flux system correlates well with the structural analysis, where a high NaF content and CaO/SiO{sub 2} ratio are shown to depolymerize the complex structural units of the molten flux.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Response of Simple, Model Systems to Extreme Conditions

The focus of the research was on the application of high-pressure/high-temperature techniques, together with intense energetic ion beams, to the study of the behavior of simple oxide systems (e.g., SiO 2 , GeO 2 , CeO 2 , TiO 2 , HfO 2 , SnO 2 , ZnO and ZrO 2 ) under extreme conditions. These simple stoichiometries provide unique model systems for the analysis of structural responses to pressure up to and above 1 Mbar, temperatures of up to several thousands of kelvin, and the extreme energy density generated by energetic heavy ions (tens of keV/atom). The investigations included systematic studies of radiation- and pressure-induced amorphization of high P-T polymorphs. By studying the response of simple stoichiometries that have multiple structural “outcomes”, we have established the basic knowledge required for the prediction of the response of more complex structures to extreme conditions. We especially focused on the amorphous state and characterized the different non-crystalline structure-types that result from the interplay of radiation and pressure. For such experiments, we made use of recent technological developments, such as the perforated diamond-anvil cell and in situ investigation using synchrotron x-ray sources. We have been particularly interested in using extreme pressures to alter the electronic structure of a solid prior to irradiation. We expected that the effects of modified band structure would be evident in the track structure and morphology, information which is much needed to describe theoretically the fundamental physics of track-formation. Finally, we investigated the behavior of different simple-oxide, composite nanomaterials (e.g., uncoated nanoparticles vs. core/shell systems) under coupled, extreme conditions. This provided insight into surface and boundary effects on phase stability under extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Variation in Cation Adsorption Mechanism Controlled by Chemical and Structural Heterogeneities at the Quartz (101)–Water Interface

Mineral–water interfacial reactions are central to chemical processes that control the fate of nutrients and contaminants in natural environments. Mineral surfaces commonly have complex structures and compositions whose impact on interfacial reactivity is poorly understood. Here, in this work, we investigated the effects of surface heterogeneities on Rb + sorption at the quartz (101)–10 mM RbCl solution interface at pH 9.8 using in situ high-resolution X-ray reflectivity. Two surface locales (i.e., Spots A and B) having distinct interfacial structures were chosen: Spot A was characterized by its low defect density (≤20% topmost Si vacancies) and Rb + adsorption occurred predominantly as an inner-sphere complex. In comparison, Spot B had a higher defect density (~50% vacancies) and was covered with poorly crystalline SiO 2 . A substantially larger Rb + uptake (i.e., 7-times higher coverage) was observed on this defective surface where Rb + incorporated in the vacancy sites (confirmed by density functional tight binding-based molecular dynamics simulations) or adsorbed directly on the disordered film. These results provide a direct quantification of how surface heterogeneity influences the geochemical behavior of mineral–water interfaces, in particular highlighting the important role of chemical and structural defects on the sorbate speciation and coverage at silicate mineral surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

In Situ TEM Tensile Testing of Bicrystals with Tailored Misorientation Angles

Grain boundaries have complex structural features that influence strength, ductility and fracture in metals and alloys. Grain boundary misorientation angle has been identified as a key parameter that controls their mechanical behavior, but the effect of misorientation angle has been challenging to isolate in polycrystalline materials. Here, we describe the use of bicrystal Au thin films made using a rapid melt growth process to study deformation at a single grain boundary. Tensile testing is performed on bicrystals with different misorientation angles using in situ TEM, as well as on a single crystalline sample. Plastic deformation is initiated through dislocation nucleation from free surfaces. Grain boundary sliding is not observed, and failure occurs away from the grain boundary through plastic collapse in all cases. The failure behavior in these nanoscale bicrystals does not appear to depend on the misorientation angle or grain boundary energy but instead has a more complex dependence on sample surface structure and dislocation activity.

36 MATERIALS SCIENCE↗
DOE OSTI2016

On the structure of the two-stream instability–complex G-Hamiltonian structure and Krein collisions between positive- and negative-action modes

The two-stream instability is probably the most important elementary example of collective instabilities in plasma physics and beam-plasma systems. For a warm plasma with two charged particle species, the instability diagram of the two-stream instability based on a 1D warm-fluid model exhibits an interesting band structure that has not been explained. We show that the band structure for this instability is the consequence of the Hamiltonian nature of the warm two-fluid system. Interestingly, the Hamiltonian nature manifests as a complex G-Hamiltonian structure in wave-number space, which directly determines the instability diagram. Specifically, it is shown that the boundaries between the stable and unstable regions are locations for Krein collisions between eigenmodes with different Krein signatures. In terms of physics, this rigorously implies that the system is destabilized when a positive-action mode resonates with a negative-action mode, and that this is the only mechanism by which the system can be destabilized. It is anticipated that this physical mechanism of destabilization is valid for other collective instabilities in conservative systems in plasma physics, accelerator physics, and fluid dynamics systems, which admit infinite-dimensional Hamiltonian structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Forest aboveground biomass estimation through integration of sentinel-2 and PALSAR-2 time series: assessing models trained on GEDI and field inventory benchmarks

Accurate and spatially explicit forest Aboveground Biomass (AGB) mapping through remote sensing is critical for quantifying terrestrial carbon stocks and informing effective forest management strategies. However, AGB estimation in dense forests with complex terrain remains challenging due to satellite sensor signal saturation problem (saturation issue occurs in high biomass forests), structural complexity, and limited ground truth for calibration. This study presents a novel framework that integrates multi-temporal Sentinel-2 optical imagery, ALOS PALSAR-2 Synthetic Aperture Radar (SAR) data, and topographic variables with explainable Machine Learning to map AGB across mountainous forests within subtropical and temperate oceanic climate zones of Mexico. We evaluate the effects of temporal granularity and sensor synergy by comparing multiple temporal inputs and sensor configurations (Sentinel-2, PALSAR-2, and their fusion), and assess model performance using two reference datasets: NASA GEDI LiDAR-derived biomass and Mexico’s National Forest and Soil Inventory (INFyS). Our results showed that models trained on INFyS consistently outperformed those trained on GEDI, highlighting limitations in GEDI’s reliability in biomass estimates within this study region. Furthermore, the integration of Sentinel-2 and PALSAR-2 provided improved predictions compared to single-sensor models, particularly when combined with temporally explicit yearly statistics. The best-performing model, which was trained on INFyS data, and considered both Sentinel-2 and PALSAR-2 yearly statistics, as well as topographic variables, achieved an R2 of 0.64, RMSE of 51.10 Mg/ha, and relative RMSE (rRMSE) of 58.69%. Explainable ML analysis identified Sentinel-2 spectral indices and topographic features as key predictors, while PALSAR-2 metrics provided complementary information, partially mitigating saturation effects in high-biomass areas. Specifically, integrating both sensors substantially improved AGB estimation in high biomass forest (≥200 Mg/ha), yielding 98% gains over optical-only model, with resulting estimates exceeding GEDI L4B by 29% and ESA-CCI-BIOMASS by 174%. Terrain-stratified analysis indicated close agreement with GEDI in low-slope areas, with increasing divergence as slope steepness increased, while estimates remained consistently higher than ESA-CCI-BIOMASS across all slope classes. The proposed approach advances multi-sensor fusion and temporal feature engineering for AGB mapping using open-access satellite datasets, providing a scalable and reproducible framework for annual biomass monitoring in topographically complex mountainous forests. The resulting 25 m resolution biomass product has the potential to provide spatially detailed information for forest monitoring and may support applications in carbon accounting and forest management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

A cut-cell finite volume – finite element coupling approach for fluid–structure interaction in compressible flow

We present a loosely coupled approach for the solution of fluid–structure interaction problems between a compressible flow and a deformable structure. The method is based on staggered Dirichlet–Neumann partitioning. The interface motion in the Eulerian frame is accounted for by a conservative cut-cell Immersed Boundary method. The present approach enables sub-cell resolution by considering individual cut-elements within a single fluid cell, which guarantees an accurate representation of the time-varying solid interface. The cut-cell procedure inevitably leads to non-matching interfaces, demanding for a special treatment. A Mortar method is chosen in order to obtain a conservative and consistent load transfer. We validate our method by investigating two-dimensional test cases comprising a shock-loaded rigid cylinder and a deformable panel. Moreover, the aeroelastic instability of a thin plate structure is studied with a focus on the prediction of flutter onset. Finally, we propose a three-dimensional fluid–structure interaction test case of a flexible inflated thin shell interacting with a shock wave involving large and complex structural deformations.

42 ENGINEERING↗
DOE OSTI2017

Designing the Interface of Carbon Nanotube/Biomaterials for High-Performance Ultra-Broadband Photodetection

Inorganic/biomolecule nanohybrids can combine superior electronic and optical properties of inorganic nanostructures and biomolecules for optoelectronics with performance far surpassing that achievable in conventional materials. The key toward a high-performance inorganic/biomolecule nanohybrid is to design their interface based on the electronic structures of the constituents. A major challenge is the lack of knowledge of most biomolecules due to their complex structures and composition. Here, we first calculated the electronic structure and optical properties of one of the cytochrome c (Cyt c) macromolecules (PDB ID: 1HRC) using ab initio OLCAO method, which was followed by experimental confirmation using ultraviolet photoemission spectroscopy. For the first time, the highest occupied molecular orbital and lowest unoccupied molecular orbital energy levels of Cyt c, a well-known electron transport chain in biological systems, were obtained. On the basis of the result, pairing the Cyt c with semiconductor single-wall carbon nanotubes (s-SWCNT) was predicted to have a favorable band alignment and built-in electrical field for exciton dissociation and charge transfer across the s-SWCNT/Cyt c heterojunction interface. Excitingly, photodetectors based on the s-SWCNT/Cyt c heterojunction nanohybrids demonstrated extraordinary ultra-broadband (visible light to infrared) responsivity (46–188 A W –1 ) and figure-of-merit detectivity $D*$ (1–6 × 10 10 cm Hz 1/2 W –1 ). Moreover, these devices can be fabricated on transparent flexible substrates by a low-lost nonvacuum method and are stable in air. These results suggest that the s-SWCNT/biomolecule nanohybrids may be promising for the development of CNT-based ultra-broadband photodetectors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural and Interphasial Stabilities of Sulfurized Polyacrylonitrile (SPAN) Cathode

Sulfurized polyacrylonitrile (SPAN) has attracted a lot of attention because of its low cost, high capacity, and great reversibility. Due to its structural complexity and amorphous nature, reaction mechanism of SPAN is little understood. Here, for this paper, we study the structural and interphasial changes of SPAN using synchrotron-based pair distribution function (PDF) analysis and soft X-ray absorption spectroscopy (sXAS). PDF identifies key structural features, including C–S bond, sulfur dimer, and sulfur chain in SPAN. The sulfur dimer bridging the pyridine network partially converts to sulfur chain during the first charging. In the following cycles, sulfur chain goes through lithiation and delithiation with reversibility dependent on the electrolytes. SXAS reveals surface changes of SPAN. After the first cycle, a negatively charged carbon or fused benzene layer is formed, on top of which is another layer formed by the electrolyte decomposition. The layer formed by localized high concentration electrolyte is stable during cycling.

25 ENERGY STORAGE↗
DOE OSTI2017

Three-Dimensional Geometry of Collagenous Tissues by Second Harmonic Polarimetry

Collagen is a biological macromolecule capable of second harmonic generation, allowing label-free detection in tissues; in addition, molecular orientation can be determined from the polarization dependence of the second harmonic signal. Previously we reported that in-plane orientation of collagen fibrils could be determined by modulating the polarization angle of the laser during scanning. We have now extended this method so that out-of-plane orientation angles can be determined at the same time, allowing visualization of the 3-dimensional structure of collagenous tissues. This approach offers advantages compared with other methods for determining out-of-plane orientation. First, the orientation angles are directly calculated from the polarimetry data obtained in a single scan, while other reported methods require data from multiple scans, use of iterative optimization methods, application of fitting algorithms, or extensive post-optical processing. Second, our method does not require highly specialized instrumentation, and thus can be adapted for use in almost any nonlinear optical microscopy setup. It is suitable for both basic and clinical applications. We present three-dimensional images of structurally complex collagenous tissues that illustrate the power of such 3-dimensional analyses to reveal the architecture of biological structures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Rapid curing dynamics of PEG-thiol-ene resins allow facile 3D bioprinting and in-air cell-laden microgel fabrication

Thiol-norbornene photoclick hydrogels are highly efficient in tissue engineering applications due to their fast gelation, cytocompatibility, and tunability. In this work, we utilized the advantageous features of polyethylene glycol (PEG)-thiol-ene resins to enable fabrication of complex and heterogeneous tissue scaffolds using 3D bioprinting and in-air drop encapsulation techniques. We demonstrated that photoclickable PEG-thiol-ene resins could be tuned by varying the ratio of PEG-dithiol to PEG norbornene to generate a wide range of mechanical stiffness (0.5–12 kPa) and swelling ratios. Importantly, all formulations maintained a constant, rapid gelation time (<0.5 s). We used this resin in biological projection microstereolithography (BioPµSL) to print complex structures with geometric fidelity and demonstrated biocompatibility by printing cell-laden microgrids. Moreover, the rapid gelling kinetics of this resin permitted high-throughput fabrication of tunable, cell-laden microgels in air using a biological in-air drop encapsulation apparatus (BioIDEA). We demonstrated that these microgels could support cell viability and be assembled into a gradient structure. This PEG-thiol-ene resin, along with BioPµSL and BioIDEA technology, will allow rapid fabrication of complex and heterogeneous tissues that mimic native tissues with cellular and mechanical gradients. The engineered tissue scaffolds with a controlled microscale porosity could be utilized in applications including gradient tissue engineering, biosensing, and in vitro tissue models.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A hydrogen bonded Co(II) coordination complex and a triply interpenetrating 3-D manganese(II) coordination polymer from diaza crown ether with dibenzoate sidearms

In this paper, the diaza crown ether dicarboxylate ligand, 4,4'-((1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)dibenzoate), L, forms a monomeric coordination complex of Co(II) ions, CoL(H 2 O) 2 ·2H 2 O, 1, and a coordination polymer (MnL·H 2 O) n , 2, with Mn(II) ions under hydrothermal conditions. The monomeric coordination complex (structure 1) is polar with mirror symmetry and crystallizes in the non-centrosymmetric space group Cm. The mirror plane bisects the complex at the six-coordinate Co(II) ion, the two oxygen atoms of the crown moiety and the two oxygen atoms from coordinated water molecules. The coordinated water molecules take part in strong, linear hydrogen bonds with carboxylate oxygens provided by neighboring Co(II)–crown complexes resulting in a three-dimensional (1 : 1) n polar network in which the topology of the underlying 8-coordinated net is sqc3. The structure of 2 crystallizes in the orthorhombic Fdd2 space group as an infinite, polar triply interpenetrating three-dimensional network. The eight-coordinate Mn(II) ion coordinates two oxygen and two nitrogen atoms of the crown moiety, as well as single carboxylate O atom from each of two neighboring ligands. In both structures, the ligand assumes a flexed-wing bird shape, with the two benzoate sidearms of the crown moiety locked in a syn orientation. The metal ion elevated above the plane of the diaza-crown oxygen and nitrogen atoms. The diaza-crown moiety with its two benzoate sidearms has the peculiar property of forming an oriented crystal structure where the metal-crown vectors are oriented parallel to each other in the crystal. However, the structures are achiral, but the rigid crystal lattice prevents re-orientation of the structure through inversion. The coordination polymer (MnL·H 2 O) n , 2, is a 3-center uninodal net with ths (ThSi 2 ) topology. Computational results using the density functional theory (DFT) calculations explain why the flexed-wing bird shape is the preferred and most stable ligand conformation for metal ion binding. Finally, both structures demonstrate magnetic properties that are characteristics of the respective non-interacting isolated paramagnetic transition metal ions that are present.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

THE MORPHOLOGY AND DYNAMICS OF JET-DRIVEN SUPERNOVA REMNANTS: THE CASE OF W49B

The circumstellar medium (CSM) of a massive star is modified by its winds before a supernova (SN) explosion occurs, and thus the evolution of the resulting supernova remnant (SNR) is influenced by both the geometry of the explosion as well as the complex structure of the CSM. Motivated by recent work suggesting the SNR W49B was a jet-driven SN expanding in a complex CSM, we explore how the dynamics and the metal distributions in a jet-driven explosion are modified by the interaction with the surrounding environment. In particular, we perform hydrodynamical calculations to study the dynamics and explosive nucleosynthesis of a jet-driven SN triggered by the collapse of a 25 M {sub ☉} Wolf-Rayet star and its subsequent interaction with the CSM up to several hundred years following the explosion. We find that although the CSM has small-scale effects on the structure of the SNR, the overall morphology and abundance patterns are reflective of the initial asymmetry of the SN explosion. Thus, we predict that jet-driven SNRs, such as W49B, should be identifiable based on morphology and abundance patterns at ages up to several hundred years, even if they expand into a complex CSM environment.

79 ASTRONOMY AND ASTROPHYSICS↗